1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide

C20H28IN3O — CID 111089684

IUPAC1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C)(C)C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-14-6-9-17(12-15(14)2)23-19(21)22-13-20(3,4)16-7-10-18(24-5)11-8-16;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyOJOWHAGLUSPRAY-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.63
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111089684) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111089684
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C)(C)C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-14-6-9-17(12-15(14)2)23-19(21)22-13-20(3,4)16-7-10-18(24-5)11-8-16;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyOJOWHAGLUSPRAY-UHFFFAOYSA-N
XLogP4.63
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814657
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111816381
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111089684) is 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide is COc1ccc(C(C)(C)C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is OJOWHAGLUSPRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-14-6-9-17(12-15(14)2)23-19(21)22-13-20(3,4)16-7-10-18(24-5)11-8-16;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111089684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).